MMsINC Database Search


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MMsINC code: MMs02460011

Type: Neutral
Formula: C₁₅H₁₆O₇

SMILES:

O1C23C(OC4OC=C(C(C24)C=C3)C(OC)=O)C(C(O)C)C1=O

InChI:

InChI=1/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3/t6-,7+,9-,10-,11-,14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.504 kcal/mol

Physical Properties
Molecular Weight: 308.286 g/mol	logS: -1.54841	SlogP: -0.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0599566	Sterimol/B1: 2.70848	Sterimol/B2: 3.25415	Sterimol/B3: 3.98208
Sterimol/B4: 5.41273	Sterimol/L: 15.0576

Surface and Volume Properties
Accessible surface: 491.603	Positive charged surface: 316.109	Negative charged surface: 175.494	Volume: 264
Hydrophobic surface: 282.39	Hydrophilic surface: 209.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 7

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.